2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 499151
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H31N3O4/c1-3-22(17-8-12-26-13-9-17)27-24(29)21-16-20(31-2)6-7-23(21)32-19-10-14-28(15-11-19)25(30)18-4-5-18/h6-9,12-13,16,18-19,22H,3-5,10-11,14-15H2,1-2H3,(H,27,29)
• InChIKey: NQLNMNCAMGUZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• Synonyms: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[1-(4-pyridinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.103413
• LogD (pH = 7.4): 2.2100189
• Log P: 2.2116144
• Molar Refractivity: 121.4795 cm^3
• Polarizability: 46.90635 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -4.66
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6